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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,711 records · Page 95
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DOE OSTI2022

Topological field theory with Haagerup symmetry

Here, we construct a (1 + 1)d topological field theory (TFT) whose topological defect lines (TDLs) realize the transparent Haagerup $\mathscr{H}$ 3 fusion category. This TFT has six vacua, and each of the three non-invertible simple TDLs hosts three defect operators, giving rise to a total of 15 point-like operators. The TFT data, including the three-point coefficients and lasso diagrams, are determined by solving all the sphere four-point crossing equations and torus one-point modular invariance equations. We further verify that the Cardy states furnish a non-negative integer matrix representation under TDL fusion. While many of the constraints we derive are not limited to this particular TFT with six vacua, we leave open the construction of TFTs with two or four vacua. Finally, TFTs realizing the Haagerup $\mathscr{H}$ 1 and $\mathscr{H}$ 2 fusion categories can be obtained by gauging algebra objects. This article makes a modest offering in our pursuit of exotica and the quest for their eventual conformity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Slow dynamics and strength recovery in unconsolidated granular earth materials: a mechanistic theory

Rock materials often display long-time relaxation, commonly termed aging or “slow dynamics”, after the cessation of acoustic perturbations. In this paper, we focus on unconsolidated rock materials and propose to explain such nonlinear relaxation through the Shear-Transformation-Zone (STZ) theory of granular media, adapted for small stresses and strains. The theory attributes the observed relaxation to the slow, irreversible change of positions of constituent grains, and posits that the aging process can be described in three stages: fast recovery before some characteristic time associated with the subset of local plastic events or grain rearrangements with a short time scale, log-linear recovery of the elastic modulus at intermediate times, and gradual turnover to equilibrium steady-state behavior at long times. Here we demonstrate good agreement with experiments on aging in granular materials such as simulated fault gouge after an external disturbance. These results may provide insights into observed modulus recovery after strong shaking in the near surface region of earthquake zones.

58 GEOSCIENCES↗
DOE OSTI2026

Theory Guided Fine‐Tune of Strain Effects in Pt Ternary Alloy via Rare Earth Templating: Achieving High Performance PEMFCs Catalysts

The sluggish kinetics and insufficient durability of platinum-based catalysts remain crucial barriers limiting proton-exchange-membrane fuel cells (PEMFCs) deployment. Here, we report a theory-guided synthesis combined with rare-earth templating to realize a previously inaccessible Pt 5 Co-like phase with tailored atomic-scale strain. Guided by density functional theory (DFT) calculations, we identified that a Pt 5 Co-like sublayer can induce a unique mild compressive strain (−1.24%) to the Pt(111) shell and an optimal *OH binding energy shift (ΔE ≈ 0.11 eV). This shift positions the alloy catalyst near the apex of the oxygen reduction reaction activity volcano. This prediction guided the synthesis of ternary alloy Pt 5 (Ce)Co@Pt multilayer nanoparticles, featuring a Ce-stabilized core, a Pt 5 Co-like sublayer, and a Pt-rich shell. This catalyst demonstrates both exceptionally high activity and durability, achieving a mass activity of 2.6 A∙mg Pt −1 in rotating disk electrode testing. In fuel cell membrane electrode assembly tests, Pt 5 (Ce)Co@Pt achieves a current density of 1.9 A∙cm −2 at 0.7 V under heavy-duty vehicle conditions. Remarkably, it maintains 1.2 A∙cm −2 after 1 80 000 AST cycles, doubling the U.S. DOE 2025 target. This work demonstrates a rational design strategy that DFT-guided strain engineering integrates with rare-earth templating to advance Pt-based catalysts for fuel cell applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Restriction-In-Motion of Surface Ligands Enhances Photoluminescence of Quantum Dots - Experiment and Theory

Here the relationship between emission and ligand restriction of a series of ZnSe/ZnS quantum dots (QDs) encapsulated in nanoparticles is investigated systematically via experiments and quantum theory. The QDs have a ZnSe core and a ZnS shell, capped with hydrophobic ligands (triotylphosphine oxide/hexadecylamine), allowing them to be entrapped in a model biomembrane, bicelle, made of zwitterionic dipalmitoyl and dihexanoyl phosphatidylcholines and charged dipalmitoyl phosphatidylglycerol. Enhanced photoluminescence is observed upon encapsulation, depending on the QD-to-lipid ratio. Transmission electron microscopy and small-angle X-ray scattering confirm that QDs are preferably situated at the rim of bicellar discs. A simplified quantum dissipation heat-bath theory is proposed to correlate the enhancement with slower nonradiative processes caused by the restriction-in-motion (RIM) of the surface ligands. However, Fõrster resonance energy transfer due to QD aggregation counteracts the effect.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nonrandom two‐liquid activity coefficient model with association theory

Abstract Considered one of the most versatile and widely used classical thermodynamic models to correlate phase equilibria behavior of nonideal systems, the nonrandom two‐liquid (NRTL) theory does not explicitly account for specific chemical associations such as hydrogen bonding. This deficiency has been recognized as the cause for unsatisfactory representation of association systems like methanol–alkanes binaries. This work presents a practical approach to integrate Wertheim's perturbation theory for association contribution with the classical NRTL model. Specifically, the association contribution is calculated from pre‐determined molecule‐specific association strengths while the physical interaction contribution is captured with NRTL binary interaction parameters. The resulting association NRTL model correlates fluid phase equilibria of association systems with few adjustable parameters and offers improved predictive capability for higher order systems.

Hao, Yifan↗
DOE OSTI2024

Range‐separated density functional theory using multiresolution analysis and quantum computing

Quantum computers are expected to outperform classical computers for specific problems in quantum chemistry. Such calculations remain expensive, but costs can be lowered through the partition of the molecular system. In the present study, partition was achieved with range-separated density functional theory (RS-DFT). The use of RS-DFT reduces both the basis set size and the active space size dependence of the ground state energy in comparison with the use of wave function theory (WFT) alone. The utilization of pair natural orbitals (PNOs) in place of canonical molecular orbitals (MOs) results in more compact qubit Hamiltonians. To test this strategy, a basis-set independent framework, known as multiresolution analysis (MRA), was employed to generate PNOs. Tests were conducted with the variational quantum eigensolver for a number of molecules. The results show that the proposed approach reduces the number of qubits needed to reach a target energy accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Quantum Theory of Surface Lattice Resonances

The collective interactions of nanoparticles arranged in periodic structures give rise to high‐ in‐plane diffractive modes known as surface lattice resonances. Although these resonances and their broader implications have been extensively studied within the framework of classical electrodynamics and linear response theory, a quantum optical theory capable of describing the dynamics of these structures, especially in the presence of material nonlinearities beyond ad hoc few‐mode approximations, is largely missing. To this end, we consider a lattice of metallic nanoparticles coupled to the electromagnetic field and derive the quantum input–output relations within the electric dipole approximation. As applications, we analyze coupling between the nanoparticle array and external quantum emitters, and show how the formalism extends to molecular optomechanics, where the high ‐factors of SLRs enable coupling to collective vibrational modes. We further consider arrays composed of saturable excitonic emitters, demonstrating how emitter nonlinearities can be used to switch the SLR condition between electronic transitions. Using a perturbative approach that accounts for population dynamics, we show how these effects can be probed in pump–probe experiments and give rise to nonlinear phase‐matching phenomena. Our work provides a microscopic framework for modeling SLRs interacting with quantum emitters without phenomenological descriptions of the electromagnetic environment.

molecular optomechanics↗
DOE OSTI2021

A Rényi quantum null energy condition: proof for free field theories

The Quantum Null Energy Condition (QNEC) is a lower bound on the stress-energy tensor in quantum field theory that has been proved quite generally. It can equivalently be phrased as a positivity condition on the second null shape derivative of the relative entropy S rel (ρ||σ) of an arbitrary state ρ with respect to the vacuum σ. The relative entropy has a natural one-parameter family generalization, the Sandwiched Rényi divergence S n (ρ||σ), which also measures the distinguishability of two states for arbitrary n &isin; [1/2, ∞). A Rényi QNEC, a positivity condition on the second null shape derivative of S n (ρ||σ), was conjectured in previous work. In this work, we study the Rényi QNEC for free and superrenormalizable field theories in spacetime dimension d > 2 using the technique of null quantization. In the above setting, we prove the Rényi QNEC in the case n > 1 for arbitrary states. We also provide counterexamples to the Rényi QNEC for n < 1.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Entropic order parameters in weakly coupled gauge theories

The entropic order parameters measure in a universal geometric way the statistics of non-local operators responsible for generalized symmetries. In this article, we compute entropic order parameters in weakly coupled gauge theories. To perform this computation, the natural route of evaluating expectation values of physical (smeared) non-local operators is prevented by known difficulties in constructing suitable smeared Wilson loops. We circumvent this problem by studying the smeared non-local class operators in the enlarged non-gauge invariant Hilbert space. This provides a generic approach for smeared operators in gauge theories and explicit formulas at weak coupling. In this approach, the Wilson and ’t Hooft loops are labeled by the full weight and co-weight lattices respectively. We study generic Lie groups and discuss couplings with matter fields. Smeared magnetic operators, as opposed to the usual infinitely thin ones, have expectation values that approach one at weak coupling. The corresponding entropic order parameter saturates to its maximum topological value, except for an exponentially small correction, which we compute. On the other hand, smeared ’t Hooft loops and their entropic disorder parameter are exponentially small. We verify that both behaviors match the certainty relation for the relative entropies. In particular, we find upper and lower bounds (that differ by a factor of 2) for the exact coefficient of the linear perimeter law for thin loops at weak coupling. This coefficient is unphysical/non-universal for line operators. We end with some comments regarding the RG flows of entropic parameters through perturbative beta functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Tuned and non-Higgsable U(1)s in F-theory

We study the tuning of U(1) gauge fields in F-theory models on a base of general dimension. We construct a formula that computes the change in Weierstrass moduli when such a U(1) is tuned, based on the Morrison-Park form of a Weierstrass model with an additional rational section. Using this formula, we propose the form of “minimal tuning” on any base, which corresponds to the case where the decrease in the number of Weierstrass moduli is minimal. Applying this result, we discover some universal features of bases with non-Higgsable U(1)s. Mathematically, a generic elliptic fibration over such a base has additional rational sections. Physically, this condition implies the existence of U(1) gauge group in the low-energy supergravity theory after compactification that cannot be Higgsed away. In particular, we show that the elliptic Calabi-Yau manifold over such a base has a small number of complex structure moduli. We also suggest that non-Higgsable U(1)s can never appear on any toric bases. Finally, we construct the first example of a threefold base with non-Higgsable U(1)s.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Effective field theory approach to open heavy flavor production in heavy-ion collisions

We develop a version of Soft Collinear Effective Theory (SCET) which includes finite quark masses, as well as Glauber gluons that describe the interaction of collinear partons with QCD matter. In the framework of this new effective field theory, labeled SCET M,G , we derive the massive splitting functions in the vacuum and the QCD medium for the processes $Q → Qg, Q → gQ$ and $g→Q\bar{Q}$. The numerical effects due to finite quark masses are sizable and our results are consistent with the traditional approach to parton energy loss in the soft gluon emission limit. In addition, we present a new framework for including the medium-induced full splitting functions consistent with next-to-leading order calculations in QCD for inclusive hadron production. Finally, we show numerical results for the suppression of D- and B-mesons in heavy ion collisions at $\sqrt{s_{NN}}$=5.02 TeV and 2.76 TeV and compare to available data from the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Convergent momentum-space OPE and bootstrap equations in conformal field theory

General principles of quantum field theory imply that there exists an operator product expansion (OPE) for Wightman functions in Minkowski momentum space that converges for arbitrary kinematics. This convergence is guaranteed to hold in the sense of a distribution, meaning that it holds for correlation functions smeared by smooth test functions. The conformal blocks for this OPE are conceptually extremely simple: they are products of 3-point functions. We construct the conformal blocks in 2-dimensional conformal field theory and show that the OPE in fact converges pointwise to an ordinary function in a specific kinematic region. Using microcausality, we also formulate a bootstrap equation directly in terms of momentum space Wightman functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Exact β-function of Yang-Mills theory in 2+1 dimensions

To set the stage, I discuss the β-function of the massless O(N) model in three dimensions, which can be calculated exactly in the large N limit. Then, I consider SU(N) Yang-Mills theory in 2+1 space-time dimensions. Relating the β -function to the expectation value of the action in lattice gauge theory, and the latter to the trace of the energy-momentum tensor, Is how that $ \frac{d\ln {g}^2/\mu }{d\ln \mu }=-1 $ for all g and all N in one particular renormalization scheme. As a consequence, I find that the Yang-Mills β -function in three dimensions must have the same sign for all finite and positive bare coupling parameters in any renormalization scheme, and all non-trivial infrared fixed points are unreachable in practice.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Covariant phase space and soft factorization in non-Abelian gauge theories

We perform a careful study of the infrared sector of massless non-abelian gauge theories in four-dimensional Minkowski spacetime using the covariant phase space formalism, taking into account the boundary contributions arising from the gauge sector of the theory. Upon quantization, we show that the boundary contributions lead to an infinite degeneracy of the vacua. The Hilbert space of the vacuum sector is not only shown to be remarkably simple, but also universal. We derive a Ward identity that relates the n-point amplitude between two generic in- and out-vacuum states to the one computed in standard QFT. In addition, we demonstrate that the familiar single soft gluon theorem and multiple consecutive soft gluon theorem are consequences of the Ward identity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Polyakov’s confinement mechanism for generalized Maxwell theory

We study fractional-derivative Maxwell theory, as appears in effective descriptions of, for example, large N f QED 3 , graphene, and some types of surface defects. We argue that when the theory is realized on a lattice, monopole condensation leads to a confining phase via the Polyakov confinement mechanism.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

On string theory on deformed BTZ and $$ \textrm{T}\overline{\textrm{T}} $$

Abstract Aspects of superstring theory on deformed BTZ black holes, formed nearkNS5 branes bypfundamental strings, and single-trace$$ T\overline{T} $$ T T ¯ holography, are presented. The excitation energy of a singly wound long string plus its contribution to the energy of the black hole, 1/pfraction of the black-hole energy, is the same as that in$$ T\overline{T} $$ T T ¯ deformed CFT 2 withc= 6k. This supports the claim that the black hole can be thought of as a state in a symmetric product ofpCFT 2 ’s of central charge 6k, where the black-hole energy is split equally among allpfactors. A comment on superstring theory on deformed global AdS 3 is also presented.

Physics↗
DOE OSTI2015

A minimal supersymmetric E6 unified theory

We show explicitly that supersymmetric E 6 Grand Unified Theory with a Higgs sector consisting of {27+$\overline{27}$ + 351+ $\overline{351}$ + 78} fields provides a realistic scenario for symmetry breaking and fermion mass generation. While gauge symmetry breaking can be achieved without the 78 field, its presence is critical for a successful doublet-triplet mass splitting. The Yukawa sector of the model consists of only two symmetric matrices describing all of quark, lepton and neutrino masses and mixings. The fermion mass matrices are computed at low energy and a fit to the second and third generation masses and mixings is performed. Here, we find a good numerical fit to the low-energy data. Thus, this model, having 11 superpotential parameters, alongside the two symmetric Yukawa matrices, seems to be the best realistic candidate for a minimal renormalizable supersymmetric E 6 unified theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

ZZ instantons and the non-perturbative dual of $c$ = 1 string theory

We study the effect of ZZ instantons in c = 1 string theory, and demonstrate that they give rise to non-perturbative corrections to scattering amplitudes that do not saturate unitarity within the closed string sector. Beyond the leading non-perturbative order, logarithmic divergences are canceled between worldsheet diagrams of different topologies, due to the Fischler-Susskind-Polchinski mechanism. We propose that the closed string vacuum in c = 1 string theory is non-perturbatively dual to a state of the matrix quantum mechanics in which all scattering states up to a given energy with no incoming flux from the “other side” of the potential are occupied by free fermions. Under such a proposal, we find detailed agreement of non-perturbative corrections to closed string amplitudes in the worldsheet description and in the dual matrix model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗